High Performance Computing in Science and Engineering '19

1. Front Matter

   Pages i-ix

   PDF

2. Physics

   1. Front Matter

      Pages 1-3

      PDF

   2. The TNG50 Simulation: Highly-Resolved Galaxies in a Large Cosmological Volume to the Present Day

      • Annalisa Pillepich, Dylan Nelson, Volker Springel, Rüdiger Pakmor, Lars Hernquist, Mark Vogelsberger et al.

      Pages 5-22

   3. Long-term Simulations of Magnetized Disks and Jets Around Supermassive Black-hole Binaries in General Relativity

      • Roman Gold, Luciano Rezzolla, Ludwig Jens Papenfort, Samuel Tootle, Hector Olivares, Elias Most et al.

      Pages 23-31

   4. PAMOP2: State-of-the-Art Computations for Atomic, Molecular and Optical Processes

      • B. M. McLaughlin, C. P. Ballance, R. T. Smyth, M. S. Pindzola, P. C. Stancil, J. F. Babb et al.

      Pages 33-63

   5. Thermodynamics and Kinetics of the Interactions Between Proteins and Hydrophilic Polymers

      • Timo Schäfer, Christian Muhl, Matthias Barz, Friederike Schmid, Giovanni Settanni

      Pages 65-76

   6. Crystallization, Fermionization, and Cavity-Induced Phase Transitions of Bose-Einstein Condensates

      • A. U. J. Lode, O. E. Alon, L. S. Cederbaum, B. Chakrabarti, B. Chatterjee, R. Chitra et al.

      Pages 77-87

   7. Hadronic Contributions to the Anomalous Magnetic Moment of the Muon from Lattice QCD

      • M. Cè, A. Gérardin, G. von Hippel, B. Hörz, H. B. Meyer, D. Mohler et al.

      Pages 89-100

3. Molecules, Interfaces, and Solids

   1. Front Matter

      Pages 101-103

      PDF

   2. Characteristics of Surface Diffusion and Effective Pore Diffusion in Reversed-Phase Liquid Chromatography from Molecular Dynamics Simulations

      • Julia Rybka, Alexandra Höltzel, Nicole Trebel, Ulrich Tallarek

      Pages 105-116

   3. Atomistic Dynamics of Alternating Access Mechanism of an ABC Transporter

      • Hendrik Göddeke, Lars Schäfer

      Pages 117-124

   4. Molecular Dynamics Simulations—A Time and Length Scale Investigation

      • Martin Hummel, Wolfgang Verestek, Siegfried Schmauder

      Pages 125-141

   5. First-Principles Calculations of Phase Stability, Electronic Structure, and Defect Properties of Perovskites for SOFC/SOEC Electrodes

      • Daniel Mutter, Daniel F. Urban, Christian Elsässer

      Pages 143-154

   6. Dynamics and Solvent Effects in Functionalized DNA Sensing Nanogaps

      • Frank C. Maier, Maofeng Dou, Maria Fyta

      Pages 155-166

4. Chemistry

   1. Front Matter

      Pages 167-168

      PDF

   2. Atomistic Simulation of Permanent Magnets With Reduced Rare-Earth Content

      • Anika Marusczyk, Holger Wüst, Tim Kolb

      Pages 169-178

   3. Atomistic Simulation of Nickel Surface and Interface Properties

      • Anika Marusczyk, Senja Ramakers, Matthias Kappeler, Patricia Haremski, Matthias Wieler, Piero Lupetin

      Pages 179-189

   4. KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets

      • Marcel Bornemann, Paul F. Baumeister, Rudolf Zeller, Stefan Blügel

      Pages 191-205

5. Material Science

   1. Front Matter

      Pages 207-208

      PDF

   2. Towards Full Resolution of Spray Breakup in Flash Atomization Conditions Using DNS

      • D. D. Loureiro, J. Reutzsch, A. Kronenburg, B. Weigand, K. Vogiatzaki

      Pages 209-224

This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2019. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance.

The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

• computational science and engineering
• high performance computing
• modeling
• simulation
• vector supercomputers

• Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

  Wolfgang E. Nagel

• Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

  Dietmar H. Kröner

• Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

  Michael M. Resch

Policies and ethics